ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C18H16Cl2N2O2 — CID 50872524

IUPACethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H16Cl2N2O2/c1-4-24-18(23)14(10-21)8-13-7-11(2)22(12(13)3)15-5-6-16(19)17(20)9-15/h5-9H,4H2,1-3H3/b14-8-
InChIKeyJNQGAQYGECHVNI-ZSOIEALJSA-N
MW363.24 g/mol
LogP4.87
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 50872524) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID50872524
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Nameethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H16Cl2N2O2/c1-4-24-18(23)14(10-21)8-13-7-11(2)22(12(13)3)15-5-6-16(19)17(20)9-15/h5-9H,4H2,1-3H3/b14-8-
InChIKeyJNQGAQYGECHVNI-ZSOIEALJSA-N
XLogP4.87
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 21381997
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2496657
(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4876552
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 3692194
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382400
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1355832
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16556370

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 50872524) is ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is JNQGAQYGECHVNI-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-4-24-18(23)14(10-21)8-13-7-11(2)22(12(13)3)15-5-6-16(19)17(20)9-15/h5-9H,4H2,1-3H3/b14-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 363.24 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 50872524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).